CID 162843

Dtxsid901341410

Structural Information

Molecular Formula
C23H17ClN8O11S3
SMILES
C1=CC2=C(C(=CC(=C2C=C1NC3=NC(=NC(=N3)N)Cl)S(=O)(=O)O)O)N=NC4=C(C5=C(C=C4)C(=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C23H17ClN8O11S3/c24-21-28-22(26)30-23(29-21)27-8-1-2-9-11(5-8)14(44(35,36)37)6-13(33)19(9)32-31-12-4-3-10-15(45(38,39)40)7-16(46(41,42)43)18(25)17(10)20(12)34/h1-7,33-34H,25H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H3,26,27,28,29,30)
InChIKey
FEPQHKSSOPEILX-UHFFFAOYSA-N
Compound name
4-amino-6-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-4-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

711.98676 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.99404 233.7
[M+Na]+ 734.97598 246.2
[M-H]- 710.97948 231.8
[M+NH4]+ 730.02058 238.6
[M+K]+ 750.94992 233.1
[M+H-H2O]+ 694.98402 220.4
[M+HCOO]- 756.98496 240.2
[M+CH3COO]- 771.00061 243.8
[M+Na-2H]- 732.96143 251.4
[M]+ 711.98621 268.8
[M]- 711.98731 268.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.